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2,2-Bis(Hydroxymethyl)Butanoic Acid
CAS: 10097-02-6 | C6H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10097-02-6
Molecular Formula:
C6H12O4
Molecular Weight:
148.158 g/mol
Names and Synonyms:
2,2-Bis(Hydroxymethyl)Butanoic Acid
Dimethylolbutanoic acid
Dimethylolbutyric acid
Nikkamer BA
2,2-Bis(hydroxymethyl)butanoic acid
DMBA
α,α-Dimethylolbutanoic acid
2,2-Dimethylolbutyric acid
2,2-Bis(hydroxymethyl)butyric acid
Butyric acid, 2,2-bis(hydroxymethyl)-
2,2-Dimethylolbutanoic acid
Butanoic acid, 2,2-bis(hydroxymethyl)-
Bis(hydroxymethyl)butanoic acid
2,2-Bis(methylol)butanoic acid
Identifiers:
SMILES:
CCC(CO)(CO)C(=O)O
InChI:
InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.073558864 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 77.76 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.5480000000000003 | RDKit |
| molecular_mass | 148.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(CO)(CO)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=JVYDLYGCSIHCMR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 100-102 °C None | Legacy Database |
| cas-name | 2,2-Bis(hydroxymethyl)butanoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.53139999999999 | RDKit |
